MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02323827

Type: Ionized
Formula: C₁₀H₇NO₆S₂-2

SMILES:

S(=O)(=O)([O-])c1c2c(cccc2)c(NS(=O)(=O)[O-])cc1

InChI:

InChI=1/C10H9NO6S2/c12-18(13,14)10-6-5-9(11-19(15,16)17)7-3-1-2-4-8(7)10/h1-6,11H,(H,12,13,14)(H,15,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4143 kcal/mol

Physical Properties
Molecular Weight: 301.299 g/mol	logS: -3.20323	SlogP: 0.616	Reactive groups: 0

Topological Properties
Globularity: 0.0613584	Sterimol/B1: 2.49427	Sterimol/B2: 2.76103	Sterimol/B3: 3.43321
Sterimol/B4: 7.65751	Sterimol/L: 12.5039

Surface and Volume Properties
Accessible surface: 427.336	Positive charged surface: 120.362	Negative charged surface: 297.68	Volume: 219.75
Hydrophobic surface: 193.981	Hydrophilic surface: 233.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 6	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02323826
NCID-ZINC01692002